ethyl(1H-imidazol-2-ylmethyl){[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 461369
• 分子式: C11H17N5O2
• 平均质量: 251.28498
• 单一同位素质量: 251.13822481
• SMILES: n1c(onc1COC)CN(Cc1ncc[nH]1)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1ncc[nH]1)CC
• InChI: InChI=1S/C11H17N5O2/c1-3-16(6-9-12-4-5-13-9)7-11-14-10(8-17-2)15-18-11/h4-5H,3,6-8H2,1-2H3,(H,12,13)
• InChIKey: TWTNQDTUAKLVJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(1H-imidazol-2-ylmethyl){[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: ethyl(1H-imidazol-2-ylmethyl){[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-(1H-imidazol-2-ylmethyl)-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 12.618149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4267736
• LogD (pH = 7.4): 0.23360816
• Log P: 0.2605179
• 摩尔折射率: 67.2646 cm^3
• 极化性: 25.165018 Å^3
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.77
• LOG S: -0.67
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 7